# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2928_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2cjspd
_database_code_depnum_ccdc_archive 'CCDC 2190884'
loop_
_audit_author_name
_audit_author_address
'Menglin Lin'
;Sichuan Normal University
China
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 Br N O9 S'
_chemical_formula_sum            'C31 H30 Br N O9 S'
_chemical_formula_weight         672.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Br1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.09350(10)
_cell_length_b                   13.22240(10)
_cell_length_c                   28.2845(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.9010(10)
_cell_angle_gamma                90
_cell_volume                     3766.11(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28767
_cell_measurement_temperature    298.3(3)
_cell_measurement_theta_max      76.7110
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50245
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.886
_diffrn_reflns_theta_min         4.561
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    105.00 178.00   0.50    0.39    --  106.01  61.00 -30.00  146
  2  ω    109.00 142.00   0.50    0.39    --  106.01 103.00  22.00   66
  3  ω     93.00 173.00   0.50    0.39    --  106.01  45.00  90.00  160
  4  ω     97.00 153.00   0.50    0.39    --  106.01  30.00 120.00  112
  5  ω    -61.00 -26.00   0.50    0.10    --  -47.30  57.00 -60.00   70
  6  ω    -14.00  25.00   0.50    0.10    --  -47.30  57.00 -60.00   78
  7  ω    -14.00  19.00   0.50    0.10    --  -47.30  19.00 -90.00   66
  8  ω     -8.00  28.00   0.50    0.10    --   47.30 -37.00 -90.00   72
  9  ω    -27.00  27.00   0.50    0.10    --   47.30 -19.00 -60.00  108
 10  ω    -27.00  23.00   0.50    0.10    --   47.30 -19.00   0.00  100
 11  ω     64.00  97.00   0.50    0.39    --  106.01 -94.00  30.00   66
 12  ω     33.00 111.00   0.50    0.39    --  106.01-125.00 120.00  156
 13  ω     34.00  90.00   0.50    0.10    --   47.30-125.00 150.00  112
 14  ω     41.00 117.00   0.50    0.39    --  106.01-125.00  60.00  152
 15  ω     33.00  68.00   0.50    0.39    --  106.01-125.00 -90.00   70
 16  ω     66.00  92.00   0.50    0.39    --  106.01-103.00 -80.00   52
 17  ω     76.00 114.00   0.50    0.39    --  106.01-125.00 -90.00   76
 18  ω     35.00 116.00   0.50    0.39    --  106.01-125.00-150.00  162
 19  ω     34.00 106.00   0.50    0.39    --  106.01-125.00-180.00  144
 20  ω     10.00  55.00   0.50    0.10    --   47.30-103.00 -80.00   90
 21  ω     62.00 108.00   0.50    0.39    --  106.01 -77.00-150.00   92
 22  ω     33.00  71.00   0.50    0.39    --  106.01 -61.00-150.00   76
 23  ω     44.00  69.00   0.50    0.39    --  106.01 -61.00 -90.00   50
 24  ω     33.00  73.00   0.50    0.39    --  106.01 -61.00 -60.00   80
 25  ω     33.00  73.00   0.50    0.39    --  106.01 -61.00 -30.00   80
 26  ω     40.00  65.00   0.50    0.39    --  106.01 -61.00  60.00   50
 27  ω     34.00  59.00   0.50    0.39    --  106.01 -61.00  90.00   50
 28  ω     44.00  70.00   0.50    0.39    --  106.01 -61.00 150.00   52
 29  ω    -63.00 -29.00   0.50    0.39    -- -102.00  77.00 -60.00   68
 30  ω    -66.00 -33.00   0.50    0.39    -- -102.00  61.00 -60.00   66
 31  ω   -100.00 -74.00   0.50    0.39    -- -102.00 103.00  22.00   52
 32  ω   -115.00 -30.00   0.50    0.39    -- -102.00 125.00 -60.00  170
 33  ω    -67.00   9.00   0.50    0.10    --  -47.30 103.00  22.00  152
 34  ω    -69.00 -29.00   0.50    0.39    -- -102.00  61.00  90.00   80
 35  ω   -160.00-100.00   0.50    0.39    -- -102.00 -61.00 -60.00  120
 36  ω   -170.00-120.00   0.50    0.39    -- -102.00 -45.00-180.00  100
 37  ω   -172.00-131.00   0.50    0.39    -- -102.00 -45.00-150.00   82
 38  ω   -127.00 -89.00   0.50    0.39    -- -102.00 -45.00-150.00   76
 39  ω   -173.00 -91.00   0.50    0.39    -- -102.00 -45.00  90.00  164
 40  ω   -119.00 -77.00   0.50    0.10    --  -47.30-125.00  90.00   84
 41  ω   -120.00 -72.00   0.50    0.10    --  -47.30-125.00   0.00   96
 42  ω   -156.00-128.00   0.50    0.39    -- -102.00-103.00 -80.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0476143000
_diffrn_orient_matrix_UB_12      0.0976196000
_diffrn_orient_matrix_UB_13      -0.0232477000
_diffrn_orient_matrix_UB_21      0.1274562000
_diffrn_orient_matrix_UB_22      -0.0544596000
_diffrn_orient_matrix_UB_23      -0.0130046000
_diffrn_orient_matrix_UB_31      -0.0699575000
_diffrn_orient_matrix_UB_32      -0.0328025000
_diffrn_orient_matrix_UB_33      -0.0476592000
_diffrn_oxdiff_digest_frames     
;
011c5d593143d3a263ce936adbdbcaad770003821be
;
_diffrn_oxdiff_digest_hkl        
;
0165a99e56ff678b4914a3b8c6f8e27bea52f1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6870
_reflns_number_total             7730
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.7701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C28(H28A,H28B)
2.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C26(H26), C29(H29)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.05559(3) 0.78571(3) 0.51219(2) 0.10571(14) Uani 1 1 d . . . . .
S1 S 0.46567(4) 0.73247(3) 0.23830(2) 0.05488(12) Uani 1 1 d . . . . .
O1 O 0.61185(10) 0.51785(9) 0.43260(4) 0.0501(2) Uani 1 1 d . . . . .
O2 O 0.61421(13) 0.74316(10) 0.40401(4) 0.0605(3) Uani 1 1 d . . . . .
O3 O 0.57118(16) 0.47833(10) 0.30993(4) 0.0677(3) Uani 1 1 d . . . . .
O4 O 0.63568(15) 0.36783(10) 0.36691(4) 0.0675(3) Uani 1 1 d . . . . .
N1 N 0.56765(13) 0.68454(11) 0.27942(5) 0.0513(3) Uani 1 1 d . . . . .
H1 H 0.5505 0.6213 0.2827 0.062 Uiso 1 1 d R . . . .
O5 O 0.48233(14) 0.83920(11) 0.23976(6) 0.0740(4) Uani 1 1 d . . . . .
O6 O 0.48918(15) 0.67764(14) 0.19633(5) 0.0754(4) Uani 1 1 d . . . . .
O7 O 0.78050(14) 0.55170(13) 0.38708(5) 0.0748(4) Uani 1 1 d . . . . .
O8 O 0.40799(14) 0.39909(12) 0.44578(5) 0.0721(4) Uani 1 1 d . . . . .
O9 O 0.32143(14) 0.42447(11) 0.37162(5) 0.0703(4) Uani 1 1 d . . . . .
C1 C 0.59297(16) 0.72905(12) 0.32457(6) 0.0502(3) Uani 1 1 d . . . . .
C2 C 0.35865(16) 0.64998(12) 0.41183(5) 0.0493(3) Uani 1 1 d . . . . .
C3 C 0.45623(16) 0.61129(12) 0.37690(5) 0.0473(3) Uani 1 1 d . . . . .
H3 H 0.4034 0.5983 0.3472 0.057 Uiso 1 1 calc R . . . .
C4 C 0.52002(16) 0.50857(12) 0.39204(5) 0.0476(3) Uani 1 1 d . . . . .
C5 C 0.55319(16) 0.69194(12) 0.36611(6) 0.0499(3) Uani 1 1 d . . . . .
C6 C 0.68359(18) 0.81064(13) 0.33597(7) 0.0586(4) Uani 1 1 d . . . . .
C7 C 0.58168(18) 0.45277(13) 0.35082(6) 0.0553(4) Uani 1 1 d . . . . .
C8 C 0.30288(16) 0.70290(13) 0.25275(6) 0.0524(4) Uani 1 1 d . . . . .
C9 C 0.41049(17) 0.43691(13) 0.40787(6) 0.0524(4) Uani 1 1 d . . . . .
C10 C 0.73982(17) 0.54232(15) 0.42553(7) 0.0588(4) Uani 1 1 d . . . . .
C11 C 0.39216(19) 0.66152(16) 0.45972(6) 0.0626(4) Uani 1 1 d . . . . .
H11 H 0.4764 0.6428 0.4720 0.075 Uiso 1 1 calc R . . . .
C12 C 0.69404(19) 0.81491(15) 0.38485(8) 0.0632(4) Uani 1 1 d . . . . .
C13 C 0.23192(19) 0.67743(17) 0.39455(7) 0.0652(5) Uani 1 1 d . . . . .
H13 H 0.2076 0.6694 0.3625 0.078 Uiso 1 1 calc R . . . .
C14 C 0.04599(18) 0.65054(18) 0.27235(7) 0.0669(5) Uani 1 1 d . . . . .
C15 C 0.7575(2) 0.87839(15) 0.31022(9) 0.0729(5) Uani 1 1 d . . . . .
H15 H 0.7518 0.8777 0.2773 0.088 Uiso 1 1 calc R . . . .
C16 C 0.3022(2) 0.70053(17) 0.48977(7) 0.0694(5) Uani 1 1 d . . . . .
H16 H 0.3254 0.7077 0.5220 0.083 Uiso 1 1 calc R . . . .
C17 C 0.2639(2) 0.60328(16) 0.25148(9) 0.0717(5) Uani 1 1 d . . . . .
H17 H 0.3236 0.5531 0.2440 0.086 Uiso 1 1 calc R . . . .
C18 C 0.2156(2) 0.77663(15) 0.26482(9) 0.0690(5) Uani 1 1 d . . . . .
H18 H 0.2419 0.8440 0.2664 0.083 Uiso 1 1 calc R . . . .
C19 C 0.1408(2) 0.7166(2) 0.42421(8) 0.0764(6) Uani 1 1 d . . . . .
H19 H 0.0558 0.7344 0.4124 0.092 Uiso 1 1 calc R . . . .
C20 C 0.1785(2) 0.72843(17) 0.47137(7) 0.0676(5) Uani 1 1 d . . . . .
C21 C 0.1366(2) 0.57793(17) 0.26135(9) 0.0752(5) Uani 1 1 d . . . . .
H21 H 0.1112 0.5103 0.2606 0.090 Uiso 1 1 calc R . . . .
C22 C 0.0879(2) 0.74954(18) 0.27453(10) 0.0779(6) Uani 1 1 d . . . . .
H22 H 0.0288 0.7995 0.2827 0.094 Uiso 1 1 calc R . . . .
C23 C 0.7757(3) 0.88200(19) 0.41076(10) 0.0841(6) Uani 1 1 d . . . . .
H23 H 0.7821 0.8825 0.4437 0.101 Uiso 1 1 calc R . . . .
C24 C 0.8183(2) 0.5538(2) 0.47165(9) 0.0865(7) Uani 1 1 d . . . . .
H24A H 0.7788 0.6052 0.4901 0.130 Uiso 1 1 calc GR . . . .
H24B H 0.9077 0.5729 0.4661 0.130 Uiso 1 1 calc GR . . . .
H24C H 0.8192 0.4908 0.4885 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.6974(3) 0.30269(18) 0.33295(9) 0.0858(7) Uani 1 1 d . . . . .
H25A H 0.6384 0.2945 0.3047 0.103 Uiso 1 1 calc R . . . .
H25B H 0.7796 0.3327 0.3239 0.103 Uiso 1 1 calc R . . . .
C26 C 0.8388(3) 0.94604(19) 0.33524(13) 0.0907(8) Uani 1 1 d . . . . .
H26 H 0.8893 0.9913 0.3189 0.109 Uiso 1 1 calc R . . . .
C27 C -0.0933(2) 0.6203(3) 0.28299(12) 0.0981(8) Uani 1 1 d . . . . .
H27A H -0.1047 0.5490 0.2779 0.147 Uiso 1 1 calc GR . . . .
H27B H -0.1562 0.6566 0.2624 0.147 Uiso 1 1 calc GR . . . .
H27C H -0.1075 0.6363 0.3154 0.147 Uiso 1 1 calc GR . . . .
C28 C 0.2070(3) 0.3591(2) 0.37868(11) 0.0950(8) Uani 1 1 d . . . . .
H28A H 0.1901 0.3163 0.3511 0.114 Uiso 1 1 calc R . . . .
H28B H 0.2271 0.3158 0.4059 0.114 Uiso 1 1 calc R . . . .
C29 C 0.8470(3) 0.9480(2) 0.38441(13) 0.0969(8) Uani 1 1 d . . . . .
H29 H 0.9023 0.9952 0.4001 0.116 Uiso 1 1 calc R . . . .
C30 C 0.0892(3) 0.4181(3) 0.38618(14) 0.1185(11) Uani 1 1 d . . . . .
H30A H 0.0687 0.4606 0.3592 0.178 Uiso 1 1 calc GR . . . .
H30B H 0.1050 0.4593 0.4139 0.178 Uiso 1 1 calc GR . . . .
H30C H 0.0160 0.3734 0.3904 0.178 Uiso 1 1 calc GR . . . .
C31 C 0.7232(6) 0.2067(3) 0.35493(18) 0.1515(19) Uani 1 1 d . . . . .
H31A H 0.7727 0.1652 0.3345 0.227 Uiso 1 1 calc GR . . . .
H31B H 0.6407 0.1742 0.3604 0.227 Uiso 1 1 calc GR . . . .
H31C H 0.7738 0.2163 0.3846 0.227 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C20 1.9080(19) . ?
S1 N1 1.6282(14) . ?
S1 O5 1.4215(16) . ?
S1 O6 1.4246(15) . ?
S1 C8 1.7639(18) . ?
O1 C4 1.4301(18) . ?
O1 C10 1.359(2) . ?
O2 C5 1.377(2) . ?
O2 C12 1.379(2) . ?
O3 C7 1.203(2) . ?
O4 C7 1.316(2) . ?
O4 C25 1.461(2) . ?
N1 H1 0.8599 . ?
N1 C1 1.414(2) . ?
O7 C10 1.195(2) . ?
O8 C9 1.185(2) . ?
O9 C9 1.327(2) . ?
O9 C28 1.467(3) . ?
C1 C5 1.359(2) . ?
C1 C6 1.437(3) . ?
C2 C3 1.530(2) . ?
C2 C11 1.382(2) . ?
C2 C13 1.386(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.551(2) . ?
C3 C5 1.493(2) . ?
C4 C7 1.546(2) . ?
C4 C9 1.545(2) . ?
C6 C12 1.381(3) . ?
C6 C15 1.401(3) . ?
C8 C17 1.374(3) . ?
C8 C18 1.373(3) . ?
C10 C24 1.487(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.385(3) . ?
C12 C23 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C19 1.387(3) . ?
C14 C21 1.376(3) . ?
C14 C22 1.376(3) . ?
C14 C27 1.511(3) . ?
C15 H15 0.9300 . ?
C15 C26 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C20 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C21 1.375(3) . ?
C18 H18 0.9300 . ?
C18 C22 1.383(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C29 1.381(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C31 1.429(4) . ?
C26 H26 0.9300 . ?
C26 C29 1.388(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.449(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 C8 107.57(8) . . ?
O5 S1 N1 107.33(8) . . ?
O5 S1 O6 120.23(10) . . ?
O5 S1 C8 108.87(9) . . ?
O6 S1 N1 105.32(8) . . ?
O6 S1 C8 106.91(9) . . ?
C10 O1 C4 118.23(13) . . ?
C5 O2 C12 105.95(14) . . ?
C7 O4 C25 117.45(15) . . ?
S1 N1 H1 109.4 . . ?
C1 N1 S1 123.36(11) . . ?
C1 N1 H1 109.5 . . ?
C9 O9 C28 117.78(16) . . ?
N1 C1 C6 126.06(15) . . ?
C5 C1 N1 125.79(15) . . ?
C5 C1 C6 107.34(16) . . ?
C11 C2 C3 122.99(15) . . ?
C11 C2 C13 118.37(16) . . ?
C13 C2 C3 118.61(14) . . ?
C2 C3 H3 106.0 . . ?
C2 C3 C4 112.82(13) . . ?
C4 C3 H3 106.0 . . ?
C5 C3 C2 110.67(13) . . ?
C5 C3 H3 106.0 . . ?
C5 C3 C4 114.61(13) . . ?
O1 C4 C3 112.37(12) . . ?
O1 C4 C7 111.94(13) . . ?
O1 C4 C9 104.93(12) . . ?
C7 C4 C3 112.99(12) . . ?
C9 C4 C3 108.98(13) . . ?
C9 C4 C7 104.98(13) . . ?
O2 C5 C3 117.18(14) . . ?
C1 C5 O2 110.64(15) . . ?
C1 C5 C3 132.15(15) . . ?
C12 C6 C1 105.05(16) . . ?
C12 C6 C15 119.17(19) . . ?
C15 C6 C1 135.8(2) . . ?
O3 C7 O4 125.42(16) . . ?
O3 C7 C4 125.28(15) . . ?
O4 C7 C4 108.97(13) . . ?
C17 C8 S1 118.40(14) . . ?
C18 C8 S1 121.61(14) . . ?
C18 C8 C17 119.99(17) . . ?
O8 C9 O9 126.29(17) . . ?
O8 C9 C4 125.49(15) . . ?
O9 C9 C4 108.22(13) . . ?
O1 C10 C24 110.51(16) . . ?
O7 C10 O1 123.18(17) . . ?
O7 C10 C24 126.30(19) . . ?
C2 C11 H11 119.5 . . ?
C2 C11 C16 121.04(17) . . ?
C16 C11 H11 119.5 . . ?
O2 C12 C6 111.00(16) . . ?
O2 C12 C23 125.1(2) . . ?
C6 C12 C23 123.9(2) . . ?
C2 C13 H13 119.4 . . ?
C2 C13 C19 121.23(18) . . ?
C19 C13 H13 119.4 . . ?
C21 C14 C27 120.2(2) . . ?
C22 C14 C21 117.84(18) . . ?
C22 C14 C27 122.0(2) . . ?
C6 C15 H15 121.1 . . ?
C26 C15 C6 117.9(2) . . ?
C26 C15 H15 121.1 . . ?
C11 C16 H16 120.5 . . ?
C20 C16 C11 119.05(18) . . ?
C20 C16 H16 120.5 . . ?
C8 C17 H17 120.1 . . ?
C8 C17 C21 119.86(19) . . ?
C21 C17 H17 120.1 . . ?
C8 C18 H18 120.4 . . ?
C8 C18 C22 119.22(19) . . ?
C22 C18 H18 120.4 . . ?
C13 C19 H19 120.7 . . ?
C20 C19 C13 118.67(18) . . ?
C20 C19 H19 120.7 . . ?
C16 C20 Br1 119.35(15) . . ?
C16 C20 C19 121.62(18) . . ?
C19 C20 Br1 119.04(15) . . ?
C14 C21 H21 119.3 . . ?
C17 C21 C14 121.4(2) . . ?
C17 C21 H21 119.3 . . ?
C14 C22 C18 121.67(19) . . ?
C14 C22 H22 119.2 . . ?
C18 C22 H22 119.2 . . ?
C12 C23 H23 122.2 . . ?
C29 C23 C12 115.6(3) . . ?
C29 C23 H23 122.2 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 110.1 . . ?
O4 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C31 C25 O4 108.1(2) . . ?
C31 C25 H25A 110.1 . . ?
C31 C25 H25B 110.1 . . ?
C15 C26 H26 119.3 . . ?
C15 C26 C29 121.3(2) . . ?
C29 C26 H26 119.3 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 H28A 109.4 . . ?
O9 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C28 O9 111.4(2) . . ?
C30 C28 H28A 109.4 . . ?
C30 C28 H28B 109.4 . . ?
C23 C29 C26 122.1(2) . . ?
C23 C29 H29 119.0 . . ?
C26 C29 H29 119.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.494 0.000 0.500 450.1 96.4 ?
2 -0.384 0.500 0.000 450.1 96.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.827
